| CAS Number | 1310340-58-9 |
| Catalog Number | AG009CKL |
| Chemical Name | VBY-825 |
| IUPAC Name | (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide |
| InChI | InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,20-/m0/s1 |
| InChI Key | PPUXXDKQNAHHON-BJLQDIEVSA-N |
| MDL Number | MFCD28386327 |
| Molecular Formula | C23H29F4N3O5S |
| Molecular Weight | 535.5521 |
| SMILES | C(NC1CC1)(=O)C(=O)[C@@H](NC(=O)[C@@H](N[C@@H](C1=CC=C(F)C=C1)C(F)(F)F)CS(CC1CC1)(=O)=O)CC |
| Synonyms | VBY-825,
VBY-825,
1310340-58-9,
SCHEMBL13584968,
PPUXXDKQNAHHON-BJLQDIEVSA-N,
AKOS030526398,
ZINC204927416,
CS-3901,
SB17489,
NCGC00485951-01,
HY-15958,
(S)-N-cyclopropyl-3-((R)-3-((cyclopropylmethyl)sulfonyl)-2-(((S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl)amino)propanamido)-2-oxopentanamide,
|
| Complexity | 908 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 535.176g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 535.555g/mol |
| Monoisotopic Mass | 535.176g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number